SMILES:
CC(=O)OC1CSC(Oc2cccc(-c3cccnc3)n2)C(OC(C)=O)C1OC(C)=OMolecular Processing
Molecular formula
C21H22N2O7S
Molecular weight
446.48
Exact mass
446.1148
XLogP
2.39
TPSA
113.91
H-bond donors
0
H-bond acceptors
10
Rotatable bonds
6
Heavy atoms
31
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.381
Molar refractivity
111
Supplementary Information
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